ID: ALA74235
Max Phase: Preclinical
Molecular Formula: C22H26N3NaO6
Molecular Weight: 429.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H](CNC(=O)CCNC(=O)Cc3ccccc3)[C@H]2O1.[Na+]
Standard InChI: InChI=1S/C22H27N3O6.Na/c1-22(2,3)18-17(21(29)30)25-19(28)14(20(25)31-18)12-24-15(26)9-10-23-16(27)11-13-7-5-4-6-8-13;/h4-8,14,20H,9-12H2,1-3H3,(H,23,27)(H,24,26)(H,29,30);/q;+1/p-1/t14-,20+;/m0./s1
Standard InChI Key: UUULFEZBHRPQFL-OWKALNPCSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 429.47 | Molecular Weight (Monoisotopic): 429.1900 | AlogP: 1.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 125.04 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.01 | CX Basic pKa: | CX LogP: 0.31 | CX LogD: -2.84 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -0.25 |
| 1. Wild H, Metzger K. (1993) Substituted 6-alkyloxapenems: potent -lactamase inhibitors: synthesis and biological characterization, 3 (11): [10.1016/S0960-894X(01)80926-4] |
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